6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride

C11H23ClNO6P — CID 70340120

IUPAC6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride
SMILESCl.O.O=C(O)C1NCCC2CC(CP(=O)(O)O)CCC21
InChIInChI=1S/C11H20NO5P.ClH.H2O/c13-11(14)10-9-2-1-7(6-18(15,16)17)5-8(9)3-4-12-10;;/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17);1H;1H2
InChIKeyDDVDOMZRLWCUHT-UHFFFAOYSA-N
MW331.73 g/mol
LogP0.24
Rot. Bonds3

About 6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride

6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride (PubChem CID 70340120) has the molecular formula C11H23ClNO6P and a molecular weight of 331.73 g/mol. Its IUPAC name is 6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride
PubChem CID70340120
Molecular FormulaC11H23ClNO6P
Molecular Weight331.73 g/mol
Exact Mass331.10
IUPAC Name6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride
SMILESCl.O.O=C(O)C1NCCC2CC(CP(=O)(O)O)CCC21
InChIInChI=1S/C11H20NO5P.ClH.H2O/c13-11(14)10-9-2-1-7(6-18(15,16)17)5-8(9)3-4-12-10;;/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17);1H;1H2
InChIKeyDDVDOMZRLWCUHT-UHFFFAOYSA-N
XLogP0.24
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride?
The IUPAC name of 6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride (CID 70340120) is 6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride.
What is the SMILES notation for 6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride?
The canonical SMILES for 6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride is Cl.O.O=C(O)C1NCCC2CC(CP(=O)(O)O)CCC21.
What is the InChIKey of 6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride?
The InChIKey is DDVDOMZRLWCUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO5P.ClH.H2O/c13-11(14)10-9-2-1-7(6-18(15,16)17)5-8(9)3-4-12-10;;/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17);1H;1H2.
What are the key properties of 6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride?
6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride has a molecular weight of 331.73 g/mol, XLogP of 0.24, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride is sourced from PubChem (CID 70340120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).